(6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

C22H26F3N3O — CID 155742136

IUPAC(6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)N(C)[C@H]2CN(C)CC2(F)F)CC1
InChIInChI=1S/C22H26F3N3O/c1-5-15-11-12-28(20(18(15)6-2)16-7-9-17(23)10-8-16)21(29)27(4)19-13-26(3)14-22(19,24)25/h5-10,19-20H,1-2,11-14H2,3-4H3/t19-,20-/m0/s1
InChIKeyVWVUOLIGPKUAIY-PMACEKPBSA-N
MW405.46 g/mol
LogP4.24
Rot. Bonds4

About (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

(6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 155742136) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID155742136
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name(6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)N(C)[C@H]2CN(C)CC2(F)F)CC1
InChIInChI=1S/C22H26F3N3O/c1-5-15-11-12-28(20(18(15)6-2)16-7-9-17(23)10-8-16)21(29)27(4)19-13-26(3)14-22(19,24)25/h5-10,19-20H,1-2,11-14H2,3-4H3/t19-,20-/m0/s1
InChIKeyVWVUOLIGPKUAIY-PMACEKPBSA-N
XLogP4.24
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 155742136) is (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is C=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)N(C)[C@H]2CN(C)CC2(F)F)CC1.
What is the InChIKey of (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is VWVUOLIGPKUAIY-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-5-15-11-12-28(20(18(15)6-2)16-7-9-17(23)10-8-16)21(29)27(4)19-13-26(3)14-22(19,24)25/h5-10,19-20H,1-2,11-14H2,3-4H3/t19-,20-/m0/s1.
What are the key properties of (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
(6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-4,5-bis(ethenyl)-6-(4-fluorophenyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 155742136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).